(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide

C30H27ClN2O5S — CID 94860971

IUPAC(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C30H27ClN2O5S/c1-20-13-16-27(38-2)28(17-20)39(36,37)33-26(18-21-9-5-3-6-10-21)30(35)32-25-15-14-23(31)19-24(25)29(34)22-11-7-4-8-12-22/h3-17,19,26,33H,18H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyVAGYUJXADMXNKC-SANMLTNESA-N
MW563.08 g/mol
LogP5.42
Rot. Bonds10

About (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 94860971) has the molecular formula C30H27ClN2O5S and a molecular weight of 563.08 g/mol. Its IUPAC name is (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID94860971
Molecular FormulaC30H27ClN2O5S
Molecular Weight563.08 g/mol
Exact Mass562.13
IUPAC Name(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C30H27ClN2O5S/c1-20-13-16-27(38-2)28(17-20)39(36,37)33-26(18-21-9-5-3-6-10-21)30(35)32-25-15-14-23(31)19-24(25)29(34)22-11-7-4-8-12-22/h3-17,19,26,33H,18H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyVAGYUJXADMXNKC-SANMLTNESA-N
XLogP5.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860972
N-(2,4-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871086
(2R)-N-(2,5-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540016
(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15327306
(2S)-N-(2,5-difluorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540498
(2R)-N-(2,5-dimethylphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28539862
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 28542771
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 43871602
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-fluorophenyl)-3-phenylpropanamide
CID 28542641
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-ethylphenyl)-3-phenylpropanamide
CID 28542619
(2R)-N-(5-fluoro-2-methylphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540516
N-(2,4-dimethylphenyl)-2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891324

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 94860971) is (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is VAGYUJXADMXNKC-SANMLTNESA-N. The full InChI is InChI=1S/C30H27ClN2O5S/c1-20-13-16-27(38-2)28(17-20)39(36,37)33-26(18-21-9-5-3-6-10-21)30(35)32-25-15-14-23(31)19-24(25)29(34)22-11-7-4-8-12-22/h3-17,19,26,33H,18H2,1-2H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 563.08 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 94860971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).